MedeA培训-哈尔滨工业大学课件.ppt

1、MedeAMedeA培训培训-哈尔滨工业大学哈尔滨工业大学郑宏郑宏内容内容MedeA概述概述架构架构-软件构成和理论架构软件构成和理论架构模块介绍模块介绍 Informatic 建模建模 MedeA-Vasp 结果分析结果分析 Automated ConvergenceMedeA概述概述MedeA软件在新材料开发中的位置软件在新材料开发中的位置MedeA概述概述Thermodynamic properties E, H, S, G, Cp, Cv Solubility p-T and T-x phase diagrams Fluid phase properties Phase equilib

2、ria,Joule Thomson coefficientsTransport properties Diffusivity Permeability Electrical conductivityChemical and other properties Adsorption energies Adsorption isothermes Reactivity of surfaces Catalytic propertiesStructural propertiesCrystal cell parameters and atom positionsDensityDefectsStructure

3、 of surfaces, overlayers, interfaces Mechanical propertiesElastic constants and moduliDuctilityInterfacial strengthFractureElectronic, Optical, and Magnetic propertiesElectric and semiconducting propertiesOptical propertiesDielectric responseX-ray, photoemission, IR-, Raman, UV-visWork function ICSD

4、NIST Crystal DataComputedC O M P U T A T I O N O F P R O P E R T I E SExperimental and Computed Structure and Property Dataab initio QM - VASPMechanicalThermalElectronicOpticMagneticD A T A B A S E SM O D E L I N G & A N A L Y S I SChemicalPearsonPaulingMonte Carlo - GIBBSOther Job ServerTask Server

5、sMedeAIntegrated computational environmentMedeA GUIJob Server/File serverTask Servers串行串行/并行并行MedeA架构架构MedeA架构架构AtomisticFinite ElementSemi-empiricalForce-fieldFirst-principlesHartree-FockDensity Functional Theory(DFT)Gibbs Ensemble Monte CarloMedeA架构架构Construct model systemFind ground state/ equili

6、brium Monte Carlo movesGeometry optimizationCompute propertiesAdsorption geometry/energy, elastic, phonons, chemical, Pressure, density, phase equilibrium,Adsorption isotherms,Phase 1Phase 2NANBNCMedeA-Informaticl Inorganic Crystal Structure Data (ICSD) Currently 82,676 records l NIST Crystal Data (

7、NCD) 237,671 inorganic and organic crystalline materialsl Pauling file, binary edition Currently 67,239 structural entries l Pearsons file Currently 150,000 structural data sets for more than 95,000 different phases l ComputedMedeA-InformaticMedeA-InformaticMedeA-InformaticMedeA-InformaticMedeA-Info

8、rmatic建模建模建模建模-修改修改建模建模-Supercell建模建模-Surface建模建模-Empty Space Finder建模建模-Substitutional Search建模建模-Molecular Builder建模建模-Molecular BuilderMedeA-VaspMedeA-Vasp文件格式：文件格式：cif、car、xyz、mol和和sciMedeA-Vasp结构优化结构优化MedeA-Vasp分子动力学分子动力学MedeA-Vasp性质计算性质计算MedeA-Vasp其它设置其它设置MedeA-Vasp其它设置其它设置MedeA-Vasp其它设置其它设置Me

9、deA-VaspSCF设置设置MedeA-Vasp能带计算能带计算MedeA-VaspDOS设置设置MedeA-VaspAdvanced设置设置MedeA-VaspAdvanced设置设置MedeA-VaspAdvanced设置设置-初始波函数初始波函数Advanced设置设置-初始电荷密度初始电荷密度MedeA-VaspAdvanced设置设置-强关联体系计算强关联体系计算分析结果分析结果几何结构分析几何结构分析分析结果分析结果几何结构分析几何结构分析分析结果分析结果能带分析能带分析分析结果分析结果态密度分析态密度分析分析结果分析结果差分电荷分析差分电荷分析分析结果分析结果磁密度分析磁密度分析分析结果分析结果价电荷分析价电荷分析分析结果分析结果局域电荷分析局域电荷分析分析结果分析结果费米分析费米分析AutoconvergenceAutoconvergenceEnjoy using MedeA！